2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol

C19H28N2O4S — CID 154570826

IUPAC2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol
SMILESCS(=O)(=O)N1CCOC2(C[C@H]3CC[C@@H](C2)N3CC(O)c2ccccc2)C1
InChIInChI=1S/C19H28N2O4S/c1-26(23,24)20-9-10-25-19(14-20)11-16-7-8-17(12-19)21(16)13-18(22)15-5-3-2-4-6-15/h2-6,16-18,22H,7-14H2,1H3/t16-,17+,18?,19?
InChIKeyOEPBSSZSWGHBCO-LPOKXYRGSA-N
MW380.51 g/mol
LogP1.38
Rot. Bonds4

About 2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol

2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol (PubChem CID 154570826) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol
PubChem CID154570826
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol
SMILESCS(=O)(=O)N1CCOC2(C[C@H]3CC[C@@H](C2)N3CC(O)c2ccccc2)C1
InChIInChI=1S/C19H28N2O4S/c1-26(23,24)20-9-10-25-19(14-20)11-16-7-8-17(12-19)21(16)13-18(22)15-5-3-2-4-6-15/h2-6,16-18,22H,7-14H2,1H3/t16-,17+,18?,19?
InChIKeyOEPBSSZSWGHBCO-LPOKXYRGSA-N
XLogP1.38
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine];formic acid
CID 171321640
4-methylsulfonyl-1-oxa-4-azaspiro[5.5]undecan-9-amine
CID 165463206
(2R)-N-benzyl-N,2-dimethyl-4-methylsulfonylmorpholine-2-carboxamide
CID 124940760
N-(2-hydroxy-2-phenylethyl)morpholine-4-sulfonamide
CID 43502480
1-(4-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-2-pyridin-3-ylethanone
CID 131911352
(6R)-8-methylsulfonyl-4-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373142
2-(4-methylsulfonylpiperazin-1-yl)-1-phenylpropan-1-ol
CID 62992614
[(1R,5S)-8-(2-hydroxy-2-phenylethyl)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
CID 57391664
[(6S)-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-2-ylmethanone
CID 97373153
1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338936
8-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 131650651
2-[1-(2-hydroxy-2-phenylethyl)pyrrolidin-2-yl]acetic acid
CID 61372497

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol?
The IUPAC name of 2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol (CID 154570826) is 2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol.
What is the SMILES notation for 2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol?
The canonical SMILES for 2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol is CS(=O)(=O)N1CCOC2(C[C@H]3CC[C@@H](C2)N3CC(O)c2ccccc2)C1.
What is the InChIKey of 2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol?
The InChIKey is OEPBSSZSWGHBCO-LPOKXYRGSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-26(23,24)20-9-10-25-19(14-20)11-16-7-8-17(12-19)21(16)13-18(22)15-5-3-2-4-6-15/h2-6,16-18,22H,7-14H2,1H3/t16-,17+,18?,19?.
What are the key properties of 2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol?
2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol has a molecular weight of 380.51 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-4'-methylsulfonylspiro[8-azabicyclo[3.2.1]octane-3,2'-morpholine]-8-yl]-1-phenylethanol is sourced from PubChem (CID 154570826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).